General Information of the Compound
| Compound ID |
CP0955507
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| Compound Name |
3,3'-((3S,6S,9S,15S,24R,27S,30S,33S,38aS)-9-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-33-((1H-imidazol-5-yl)methyl)-21-((1H-indol-3-yl)methyl)-1,59-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-42-(carboxymethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1-imino-18,27,39-triisobutyl-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-octadecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontan-57-ylcarbamoyl)-24-(2-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)acetamido)-27-(carboxymethyl)-15-((S)-25,43-dicarboxy-9,19,27-trioxo-3,6,13,16-tetraoxa-10,20,26-triazatritetracontylcarbamoyl)-33-(hydroxymethyl)-30-methyl-1,4,7,13,20,25,28,31,34-nonaoxohexatriacontahydropyrrolo[2,1-l][1,26,4,7,10,13,16,19,22,29,34]dithianonaazacyclohexatriacontine-3,6-diyl)dipropanoic acid
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| Structure |
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| Formula |
C228H350N60O67S2
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| Molecular Weight |
5067.795
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CSCC(=O)N[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C228H350N60O67S2/c1-124(2)102-156(205(331)262-147(48-35-87-250-227(238)239)199(325)279-163(110-136-116-242-123-254-136)210(336)277-161(108-134-61-69-140(294)70-62-134)207(333)272-157(103-125(3)4)206(332)280-165(112-176(232)297)212(338)278-162(109-135-115-252-142-41-26-25-40-141(135)142)209(335)274-158(104-126(5)6)214(340)285-189(130(10)290)220(346)268-148(49-36-88-251-228(240)241)196(322)264-149(71-75-174(230)295)200(326)261-145(46-33-85-248-225(234)235)197(323)270-155(190(233)316)105-131-55-63-137(291)64-56-131)273-213(339)167(114-188(314)315)271-191(317)127(7)255-203(329)159(106-132-57-65-138(292)66-58-132)276-208(334)160(107-133-59-67-139(293)68-60-133)275-198(324)146(47-34-86-249-226(236)237)263-211(337)164(111-175(231)296)281-216(342)170-120-357-122-182(303)258-144(193(319)247-90-97-355-101-99-353-95-80-178(299)246-89-96-354-100-98-352-94-79-177(298)244-82-30-28-43-154(224(350)351)259-179(300)53-23-21-19-17-15-13-11-12-14-16-18-20-22-24-54-183(304)305)45-32-84-245-181(302)121-356-119-169(215(341)282-166(113-187(312)313)204(330)256-128(8)192(318)283-168(118-289)223(349)288-93-39-52-173(288)219(345)267-152(74-78-186(310)311)201(327)265-151(202(328)284-170)73-77-185(308)309)260-180(301)117-253-217(343)171-50-37-91-286(171)221(347)129(9)257-195(321)150(72-76-184(306)307)266-218(344)172-51-38-92-287(172)222(348)153(42-27-29-81-229)269-194(320)143-44-31-83-243-143/h25-26,40-41,55-70,115-116,123-130,143-173,189,243,252,289-294H,11-24,27-39,42-54,71-114,117-122,229H2,1-10H3,(H2,230,295)(H2,231,296)(H2,232,297)(H2,233,316)(H,242,254)(H,244,298)(H,245,302)(H,246,299)(H,247,319)(H,253,343)(H,255,329)(H,256,330)(H,257,321)(H,258,303)(H,259,300)(H,260,301)(H,261,326)(H,262,331)(H,263,337)(H,264,322)(H,265,327)(H,266,344)(H,267,345)(H,268,346)(H,269,320)(H,270,323)(H,271,317)(H,272,333)(H,273,339)(H,274,335)(H,275,324)(H,276,334)(H,277,336)(H,278,338)(H,279,325)(H,280,332)(H,281,342)(H,282,341)(H,283,318)(H,284,328)(H,285,340)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,350,351)(H4,234,235,248)(H4,236,237,249)(H4,238,239,250)(H4,240,241,251)/t127-,128-,129-,130+,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170+,171-,172-,173-,189-/m0/s1
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| InChIKey |
DUVBWWDSOUTRPI-PMHDAHMPSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound